Molecular dynamics study of competing hydrogen bonding interactions in multicomponent diffusion...
Varady, Mark J.; Knox, Craig K.; Cabalo, Jerry B.; Bringuier, Stefan A.; Pearl, Thomas P.; Lambeth, Robert H.; Mantooth, Brent A.
2018-03-28 00:00:00
Understanding multicomponent diffusion in polymers on the molecular-scale could lead to optimization of many practical processes. One important example is the removal of a toxic chemical (penetrant) from polyurethanes, which serve as the binder in many coatings technologies. This work is an equilibrium molecular dynamics (MD) study to characterize the molecular-scale hydrogen bonding (H-bonding) interactions in ternary penetrant, solvent, and polyurethane systems, and how these H-bonds influence the corresponding diffusivities. Homomorphic series of penetrant and solvent species in which molecular size and shape are kept constant while varying polarity or number of H-bonding sites are used to study the influence of hydrogen bond probability and strength on diffusivity. It is found that H-bonding between all species in the ternary mixture as well as penetrant-solvent collisions play a role in determining penetrant diffusivity. The findings provide insight into solvent selection criteria to increase the diffusivity of H-bonding penetrants that are absorbed in polyurethanes for extraction and decontamination applications.
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Abstract

Understanding multicomponent diffusion in polymers on the molecular-scale could lead to optimization of many practical processes. One important example is the removal of a toxic chemical (penetrant) from polyurethanes, which serve as the binder in many coatings technologies. This work is an equilibrium molecular dynamics (MD) study to characterize the molecular-scale hydrogen bonding (H-bonding) interactions in ternary penetrant, solvent, and polyurethane systems, and how these H-bonds influence the corresponding diffusivities. Homomorphic series of penetrant and solvent species in which molecular size and shape are kept constant while varying polarity or number of H-bonding sites are used to study the influence of hydrogen bond probability and strength on diffusivity. It is found that H-bonding between all species in the ternary mixture as well as penetrant-solvent collisions play a role in determining penetrant diffusivity. The findings provide insight into solvent selection criteria to increase the diffusivity of H-bonding penetrants that are absorbed in polyurethanes for extraction and decontamination applications.

Journal

Polymer
– Elsevier

Published: Mar 28, 2018

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